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pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://pyiron-atomistics.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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remove calc_static from DFT #1457

Closed samwaseda closed 3 months ago

samwaseda commented 3 months ago

It’s mainly to close this issue and this issue, but it looks to me that this function shouldn’t have the current form, as the arguments are simply ignored. So I just removed it and let’s see if the tests pass

pmrv commented 3 months ago

I'm not to deep into it now, but I saw in the issue that you gave an example of running Sphinx without calling calc_static. Imo there should be a call to any calc_* method before running an atomistic job, for consistency.

ligerzero-ai commented 3 months ago

I'll get to this later tonight